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dc.contributor.authorSiriwardane, Edirisuriya M. D.
dc.contributor.authorKarki, Pragalv
dc.contributor.authorSevik, Cem
dc.contributor.authorÇakır, Deniz
dc.descriptionWOS: 000441400000088en_US
dc.description.abstractIn this study, we predicted two new stable metallic Re-C based monolayer structures with a rectangular (r-ReC2) and a hexagonal (h-Re2C) crystal symmetry using first-principle calculations based on density functional theory. Our results obtained from mechanical and phonon calculations and high-temperature molecular dynamic simulations clearly proved the stability of these two-dimensional (2D) crystals. Interestingly, Re-C monolayers in common transition metal carbide structures (i.e. MXenes) were found to be unstable, contrary to expectations. We found that the stable structures, i.e. r-ReC2 and h-Re2C, display superior mechanical properties over the well-known 2D materials. The Young's modulus for r-ReC2 and h-Re2C are extremely high and were calculated as 351 (1310) and 617 (804) N/m (GPa), respectively. Both materials have larger Young's modulus values than the most of the well-known 2D materials. We showed that the combination of the short strong directional p-d bonds, the high coordination number of atoms in the unit-cell and high valence electron density result in strong mechanical properties. Due to its crystal structure, the r-ReC2 monolayer has anisotropic mechanical properties and the crystallographic direction parallel to the C-2 dimers is stiffer compared to perpendicular direction due to strong covalent bonding within C-2 dimers. h-Re2C was derived from the corresponding bulk structure for which we determined the critical thickness for the dynamically stable bulk-derived monolayer structures. In addition, we also investigated the electronic of these two stable structures. Both exhibit metallic behavior and Re-5d orbitals dominate the states around the Fermi level. Due to their ultra high mechanical stability and stiffness, these novel Re-C monolayers can be exploited in various engineering applications.en_US
dc.description.sponsorshipBAGEP Award of the Science Academy; University of North Dakota Early Career Awarden_US
dc.description.sponsorshipComputer resources used in this work is provided by Computational Research Center (HPC-Linux cluster) at University of North Dakota. A part of this work was supported by the BAGEP Award of the Science Academy. A part of this work was supported by University of North Dakota Early Career Award.en_US
dc.publisherElsevier Science BVen_US
dc.subjectDensity Functional Theoryen_US
dc.subjectRhenium Carbide Monolayersen_US
dc.subjectElectronic Propertiesen_US
dc.subjectMechanical Propertiesen_US
dc.titleElectronic and mechanical properties of stiff rhenium carbide monolayers: A first-principles investigationen_US
dc.relation.journalApplied Surface Scienceen_US
dc.contributor.departmentAnadolu Üniversitesi, Mühendislik Fakültesi, Makine Mühendisliği Bölümüen_US
dc.relation.publicationcategoryMakale - Uluslararası Hakemli Dergi - Kurum Öğretim Elemanıen_US
dc.contributor.institutionauthorSevik, Cem

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